Thanks for reply. Here are more details about my simulation.
I have glucose molecule in my system. I am interested in change in dipole moment of OH bond of glucose along the simulation. I have made the index file. How can I select two groups (oxygen and hydrogen) or should I put particular oxygen and hydrogen in same group (manually). Nilesh On Wed, May 25, 2011 11:59 am, David van der Spoel wrote: > On 2011-05-25 17.36, Nilesh Dhumal wrote: > >> I want to see the change in dipole moment alond the simulation. >> > g_dipoles -h > >> >> >> NIlesh >> >> >> On Wed, May 25, 2011 11:32 am, David van der Spoel wrote: >> >>> On 2011-05-25 17.14, Nilesh Dhumal wrote: >>> >>> >>>> Hello, >>>> >>>> >>>> >>>> Can I calculate a dipole moment of a particular bond? >>>> >>>> >>> It is easier to do it manually. Otherwise g_dipoles with a suitable >>> index file would do it. The sum of charges has to be zero of course. >>>> >>>> I am using gromacs version 4.0.7. >>>> >>>> >>>> >>>> Thanks >>>> >>>> >>>> >>>> Nilesh >>>> >>>> >>>> >>>> >>>> >>> >>> >>> -- >>> David van der Spoel, Ph.D., Professor of Biology >>> Dept. of Cell& Molec. Biol., Uppsala University. >>> Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. >>> sp...@xray.bmc.uu.se http://folding.bmc.uu.se -- gmx-users mailing >>> list gmx-users@gromacs.org >>> http://lists.gromacs.org/mailman/listinfo/gmx-users >>> Please search the archive at >>> http://www.gromacs.org/Support/Mailing_Lists/Search before posting! >>> Please don't post (un)subscribe requests to the list. Use the >>> www interface or send it to gmx-users-requ...@gromacs.org. Can't post? >>> Read >>> http://www.gromacs.org/Support/Mailing_Lists >>> >>> >>> >>> >> >> > > > -- > David van der Spoel, Ph.D., Professor of Biology > Dept. of Cell & Molec. Biol., Uppsala University. > Box 596, 75124 Uppsala, Sweden. Phone: +46184714205. > sp...@xray.bmc.uu.se http://folding.bmc.uu.se -- > gmx-users mailing list gmx-users@gromacs.org > http://lists.gromacs.org/mailman/listinfo/gmx-users > Please search the archive at > http://www.gromacs.org/Support/Mailing_Lists/Search before posting! > Please don't post (un)subscribe requests to the list. Use the > www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read > http://www.gromacs.org/Support/Mailing_Lists > > > -- gmx-users mailing list gmx-users@gromacs.org http://lists.gromacs.org/mailman/listinfo/gmx-users Please search the archive at http://www.gromacs.org/Support/Mailing_Lists/Search before posting! Please don't post (un)subscribe requests to the list. Use the www interface or send it to gmx-users-requ...@gromacs.org. Can't post? Read http://www.gromacs.org/Support/Mailing_Lists